Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:37:58 UTC |
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Updated at | 2021-08-12 19:51:51 UTC |
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NP-MRD ID | NP0002688 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1,2-Propanediol |
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Provided By | BMRB |
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Description | (S)-Propane-1,2-diol, also known as (S)-1,2-propanediol or (S)-propylene glycol, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions (S)-Propane-1,2-diol exists in all living organisms, ranging from bacteria to humans (S)-Propane-1,2-diol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. It was first documented in 2002 (PMID: 11939593). Based on a literature review very few articles have been published on (S)-Propane-1,2-diol (PMID: 17984079) (PMID: 32009119) (PMID: 31858791) (PMID: 29755743) (PMID: 22056438) (PMID: 18997319). |
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Structure | InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1 |
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Synonyms | Value | Source |
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(S)-1,2-Propanediol | ChEBI | (S)-Propylene glycol | ChEBI | (2S)-Propane-1,2-diol | HMDB | (+)-(S)-1,2-Propanediol | HMDB | (+)-1,2-Propanediol | HMDB | (2S)-1,2-Propanediol | HMDB | (S)-(+)-Propane-1,2-diol | HMDB | (S)-(+)-Propylene glycol | HMDB | (S)-2-Hydroxy-1-propanol | HMDB | (S)-2-Hydroxypropanol | HMDB | (S)-Propane-1,2-diol | HMDB | 1,2(S)-Propanediol | HMDB | 1,2-(RS)-Propanediol | HMDB | 1,2-Dihydroxypropane | HMDB | 1,2-Propanediol | HMDB | 1,2-Propylene glycol | HMDB | 2,3-Propanediol | HMDB | 2-Hydroxypropanol | HMDB | 3-Deoxy-sn-glycerol | HMDB | Isopropylene glycol | HMDB | L-(+)-Propanediol | HMDB | L-(+)-Propylene glycol | HMDB | L-1,2-Propanediol | HMDB | Methylethyl glycol | HMDB | Methylethylene glycol | HMDB | Monopropylene glycol | HMDB | Propylene glycol | HMDB | alpha-Propylene glycol | HMDB | α-Propylene glycol | HMDB |
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Chemical Formula | C3H8O2 |
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Average Mass | 76.0944 Da |
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Monoisotopic Mass | 76.05243 Da |
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IUPAC Name | (2S)-propane-1,2-diol |
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Traditional Name | (S)-1,2-propanediol |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](O)CO |
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InChI Identifier | InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1 |
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InChI Key | DNIAPMSPPWPWGF-VKHMYHEASA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | 1,2-diols |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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External Links |
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HMDB ID | HMDB0006213 |
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DrugBank ID | DB04349 |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB030175 |
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KNApSAcK ID | C00007410 |
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Chemspider ID | 388890 |
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KEGG Compound ID | C02917 |
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BioCyc ID | PROPANE-1-2-DIOL |
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BiGG ID | 40815 |
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Wikipedia Link | Propylene_glycol |
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METLIN ID | 3220 |
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PubChem Compound | 439846 |
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PDB ID | PGO |
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ChEBI ID | 29002 |
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Good Scents ID | Not Available |
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References |
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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- Uesato N, Miyagawa N, Inagaki K, Kakefuda R, Kitagawa Y, Matsuo Y, Yamaguchi T, Hata T, Ikegashira K, Matsushita M: Pharmacological Properties of JTE-952, an Orally Available and Selective Colony Stimulating Factor 1 Receptor Kinase Inhibitor. Biol Pharm Bull. 2020;43(2):325-333. doi: 10.1248/bpb.b19-00694. [PubMed:32009119 ]
- Zhang YJ, Wu G, Xu H, Wang X, Long LS, Kong XJ, Zheng LS: Magnetooptical Properties of Chiral [Co2Ln] Clusters. Inorg Chem. 2020 Jan 6;59(1):193-197. doi: 10.1021/acs.inorgchem.9b03115. Epub 2019 Dec 20. [PubMed:31858791 ]
- Janfalk Carlsson A, Bauer P, Dobritzsch D, Kamerlin SCL, Widersten M: Epoxide hydrolysis as a model system for understanding flux through a branched reaction scheme. IUCrJ. 2018 Mar 22;5(Pt 3):269-282. doi: 10.1107/S2052252518003573. eCollection 2018 May 1. [PubMed:29755743 ]
- Yoshimura M, Amakura Y, Yoshida T: Polyphenolic compounds in clove and pimento and their antioxidative activities. Biosci Biotechnol Biochem. 2011;75(11):2207-12. doi: 10.1271/bbb.110491. Epub 2011 Nov 7. [PubMed:22056438 ]
- Kakuda S, Okada K, Eguchi H, Takenouchi K, Hakamata W, Kurihara M, Takimoto-Kamimura M: Structure of the ligand-binding domain of rat VDR in complex with the nonsecosteroidal vitamin D3 analogue YR301. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2008 Nov 1;64(Pt 11):970-3. doi: 10.1107/S1744309108026754. Epub 2008 Oct 31. [PubMed:18997319 ]
- Klein RA: Ab initio conformational studies on diols and binary diol-water systems using DFT methods. Intramolecular hydrogen bonding and 1:1 complex formation with water. J Comput Chem. 2002 Apr 30;23(6):585-99. doi: 10.1002/jcc.10053. [PubMed:11939593 ]
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